【摘 要】
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Density functional theory(DFT) B3LYP method is used to theoretically investigate the adsorption conformations of H2O and glycol on the relaxation surface of β-
【机 构】
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Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education,Colle
论文部分内容阅读
Density functional theory(DFT) B3LYP method is used to theoretically investigate the adsorption conformations of H2O and glycol on the relaxation surface of β-Si3N4(0001) with cluster models.For H2O,the most stable structure is that adsorbed through the H atom lying above a N(3) site of the relaxation surface of β-Si3N4(0001);while for glycol,it is the one adsorbed via the H atom lying above the center of Si(2) and N(3) of the same relaxation surface.The adsorption energy,adsorption bond and transfer electrons of the two adsorbed substances prove that glycol is easy to be adsorbed on the relaxation surface of β-Si3N4(0001).
Density functional theory (DFT) B3LYP method is used to theoretically investigate the adsorption conformations of H2O and glycol on the relaxation surface of β-Si3N4 (0001) with cluster models. For H2O, the most stable structure is that adsorbed through the H atom lying above a N (3) site of the relaxation surface of β-Si3N4 (0001); while for glycol, it is the one adsorbed via the H atom lying above the center of Si (2) and N (3) of the same relaxation surface. adsorption energy, adsorption bond and transfer electrons of the two adsorbed substances prove that glycol is easy to be adsorbed on the relaxation surface of .beta.-Si3N4 (0001).
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